N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H27F4N5S — CID 170952516

IUPACN-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(SNC(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(N2CCCC(C)C2)n1
InChIInChI=1S/C21H27F4N5S/c1-12(2)29-31-18-8-14(4)17(9-16(18)22)27-20-26-10-15(21(23,24)25)19(28-20)30-7-5-6-13(3)11-30/h8-10,12-13,29H,5-7,11H2,1-4H3,(H,26,27,28)
InChIKeyPFHMDXRHGIZWOT-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.93
Rot. Bonds6

About N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170952516) has the molecular formula C21H27F4N5S and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170952516
Molecular FormulaC21H27F4N5S
Molecular Weight457.54 g/mol
Exact Mass457.19
IUPAC NameN-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(SNC(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(N2CCCC(C)C2)n1
InChIInChI=1S/C21H27F4N5S/c1-12(2)29-31-18-8-14(4)17(9-16(18)22)27-20-26-10-15(21(23,24)25)19(28-20)30-7-5-6-13(3)11-30/h8-10,12-13,29H,5-7,11H2,1-4H3,(H,26,27,28)
InChIKeyPFHMDXRHGIZWOT-UHFFFAOYSA-N
XLogP5.93
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
CID 170952507
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170954039
1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione
CID 170954056
1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol
CID 165402853
5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine
CID 170953139
N-(2-methoxyphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 123660110
4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine
CID 170952616
2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
CID 171598746
3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170953758
[5-methyl-4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]hydrazine
CID 80899468
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170952516) is N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(SNC(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(N2CCCC(C)C2)n1.
What is the InChIKey of N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PFHMDXRHGIZWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N5S/c1-12(2)29-31-18-8-14(4)17(9-16(18)22)27-20-26-10-15(21(23,24)25)19(28-20)30-7-5-6-13(3)11-30/h8-10,12-13,29H,5-7,11H2,1-4H3,(H,26,27,28).
What are the key properties of N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 457.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170952516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).